Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 29 for “"Atomistic Modeling"”.
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Atomistic modeling of crack tip behavior in ductile materials
… period, reconciling reports of crack growth in atomistic simulations at loading amplitudes below experimental crack growth thresholds. It is also observed that sustained crack growth in vacuum only occurs when emitted dislocations return to the crack tip on a slip plane behind its original one, …
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Voxelized Atomic Structure Framework for Atomistic Modeling of Multifunctional Materials
… the smallest relevant length scale in materials modeling, and thus form the foundation of the multiscale physics governing the material response. This work introduces a new Voxelized Atomic Structure (VASt) framework for formulating physics-based, high-fidelity reduced-order material …
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Atomistic Modeling Predictions Of Crack Tip Behavior In Silicon Carbide
… of impurities. First, I use a multifaceted modeling approach, including electronic structure calculations, MD simulations and analytic models, to illuminate the transition between crack tip mechanisms of single crystal SiC across a range of temperatures and strain rates that govern the …
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Atomistic Modeling of Nanostructures via Molecular Dynamics and Time-Scaling Methods
… in metals. This dissertation presents our atomistic study of the role of these grain boundaries and twin boundaries in governing the mechanical response of nanostructures by way of different atomistic simulation methods. Nanopillar compression is first used to investigate the interplay …
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First principles-based atomistic modeling of the structural properties of silicon-oxide nanomaterials
We have developed continuous random network (CRN) model based Metropolis Monte Carlo simulation tools which are capable of predicting the structural properties of amorphous semiconductor and oxide materials as well as their interface. To bolster the reliability of the CRN model, we have developed …
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Atomistic modeling of ceramic materials : predicting crystal structures, thermodynamic properties, and diffusion behavior
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 1996.
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ATOMISTIC MODELING OF PHONON BANDSTRUCTURE AND TRANSPORT FOR OPTIMAL THERMAL MANAGEMENT IN NANOSCALE DEVICES
… a silicon nanowire due to the incorporation of atomistic corrections in the LA (longitudinal acoustic) branch alone has been reported. The atomistically derived thermal conductivity as calculated from the MM-MC framework is then used in the modular design and analysis of (i) a silicon nanowire …
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Probing water properties and cationic exchange in calcium-silicate-hydrate : an atomistic modeling study
… nuclear fuel cycle are investigated by means of atomistic simulations. The first is the structural and dynamic nature of water confined in the nano-pores of the highly disordered calcium-silicate-hydrate (C-S-H) which is the major binding phase of cement. The microscopic structure and dynamics of …
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Atomistic modeling of graphene-catalyst interface and graphene edge effects on near melting temperature substrates
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2026-05-01
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Atomistic Modeling of Defect Energetics and Kinetics at Interfaces and Surfaces in Metals and Alloys
… changes in materials. This work seeks to use atomistic modeling to obtain a fundamental understanding of many surface and interface related properties and phenomena, namely: orientation-dependent surface energy of elemental metals and alloys, segregation of solute elements at grain boundaries …
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Atomistic modeling of mixed ion/electron conductors exhibiting configurational disorder: Application to iron-substituted strontium titanate
… descriptions of functional properties from modeling and simulation remains a longstanding challenge. While computational methods are more well-established for ordered, crystalline materials, it is not generally straightforward to apply these approaches in the presence of configurational …
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Atomistic modeling and simulations of 2D materials : chemical vapor deposition, nanoporous defects, force-field development, wetting, and friction
Two-dimensional (2D) materials, such as, graphene, transition metal dichalcogenides (TMDs) (e.g., molybdenum disulfide (MoS₂)), and hexagonal boron nitride (hBN), have recently received considerable attention, due to their layer-number-dependent optoelectronic, mechanical, and barrier properties. …
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Molecular dynamics modeling of ionic liquids in electrospray propulsion
… occurs in the micro to nano scale. Thus, atomistic modeling is used to understand properties of emitted charged particles which determine how the thrusters perform. As a preliminary study of ion emission from Taylor cones, ion evaporation from 3 - 5 nm droplets was observed in molecular …
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Mesoscopic Distinct Element Method for Multiscale Modeling of Carbon Nanotubes
… the inherent spatial and temporal limitations of atomistic modeling and the lack of mesoscale models, mesoscopic simulation methods for CNT systems are missing. My work focuses on deriving ultra-coarse-grained models based on mesoscopic dintinct element method (mDEM). Our mDEM model is informed by …
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Efficient Biomolecular Computations Towards Applications in Drug Discovery
Atomistic modeling and simulation methods facilitate biomedical research from many respects, including structure-based drug design. The ability of these methods to address biologically relevant problems is largely determined by the accuracy of the treatment of complex solvation effects in target …
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Atomistics of defect nucleation and mobility : dislocations and twinning
Multiscale materials modeling has emerged in recent years as a significant concept and the only viable approach to understand the mechanical response of materials by linking modeling research at different length scales and time scales, including quantum mechanics, atomistics modeling, mesoscale …
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Towards exact molecular dynamics simulations with invariant machine-learned models
… constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, one of the widely recognized and increasingly pressing issues in MD simulations is the lack of accuracy of underlying classical interatomic potentials, which hinders truly …
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A scalable machine learning approach to thermal and non-thermal order-disorder phase transitions with ab initio accuracy
… via standard adiabatic pathways. However, modeling these states is formidably challenging, as it requires describing non-trivial physical processes across vast temporal and spatial scales. This thesis addresses the fundamen- tal accuracy versus efficiency trade-off inherent in the atomistic …
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Containerless measurement and thermodynamic prediction of the physical properties of liquid steels
… measurements, bypassing structural and atomistic modeling challenges of high-temperature liquid systems. These methods and models are explored on the binary systems of iron-nickel, the major substitutional alloying element in steel, and iron-carbon, the major interstitial species. …
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Modeling The Atomic And Electronic Structure Of Metal-Metal, Metal-Semiconductor And Semiconductor-Oxide Interfaces
… also brought into focus the utility of</p> <p>atomistic modeling in providing insights from a materials design perspective. In this thesis, a combination of Semi Empirical Tight-Binding (TB), first-principles Density</p> <p>Functional Theory and Reactive Molecular Dynamics (MD) modeling is used …
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